2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone

C20H20BrN3OS2 — CID 1191746

IUPAC2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2ncnc3scc(-c4ccc(Br)cc4)c23)CC1
InChIInChI=1S/C20H20BrN3OS2/c1-13-6-8-24(9-7-13)17(25)11-27-20-18-16(10-26-19(18)22-12-23-20)14-2-4-15(21)5-3-14/h2-5,10,12-13H,6-9,11H2,1H3
InChIKeyRJXAYESGZIPQGM-UHFFFAOYSA-N
MW462.44 g/mol
LogP5.47
Rot. Bonds4

About 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone

2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 1191746) has the molecular formula C20H20BrN3OS2 and a molecular weight of 462.44 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID1191746
Molecular FormulaC20H20BrN3OS2
Molecular Weight462.44 g/mol
Exact Mass461.02
IUPAC Name2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2ncnc3scc(-c4ccc(Br)cc4)c23)CC1
InChIInChI=1S/C20H20BrN3OS2/c1-13-6-8-24(9-7-13)17(25)11-27-20-18-16(10-26-19(18)22-12-23-20)14-2-4-15(21)5-3-14/h2-5,10,12-13H,6-9,11H2,1H3
InChIKeyRJXAYESGZIPQGM-UHFFFAOYSA-N
XLogP5.47
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-morpholin-4-ylethanone
CID 1191732
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 1176298
2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-cyclopentylacetamide
CID 40903594
3-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 3595661
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1176294
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 42903956
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 3189798
(2S)-1-[2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-2-carboxamide
CID 9267463
ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 725222
N-cyclopentyl-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1154282
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1139710

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone (CID 1191746) is 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CSc2ncnc3scc(-c4ccc(Br)cc4)c23)CC1.
What is the InChIKey of 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is RJXAYESGZIPQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3OS2/c1-13-6-8-24(9-7-13)17(25)11-27-20-18-16(10-26-19(18)22-12-23-20)14-2-4-15(21)5-3-14/h2-5,10,12-13H,6-9,11H2,1H3.
What are the key properties of 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 462.44 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 1191746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).